ArticleAngewandte Chemie (International ed. in English)2022
Algorithmic Explorations of Unimolecular and Bimolecular Reaction Spaces.
Article in Angewandte Chemie (International ed. in English), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Improvements in chemical reaction pathway exploration algorithms and dataset generation.Scientific data · 2026Article
- Flow matching for reaction pathway generation.Nature communications · 2026Article
- Reaction Enumeration Based on NBO-Informed Molecular Graphs.Journal of computational chemistry · 2026Article
- A Comprehensive Dataset of Chemical Reactions Covering Second and Third Row Elements with Million-Scale Quantum Chemical Calculations.Scientific data · 2026Article
- A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials.Scientific data · 2025Article
- Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- A Deep Learning-Augmented Density Functional Framework for Reaction Modeling with Chemical Accuracy.JACS Au · 2025Article
- Article
- Reactant Discovery with anACS earth & space chemistry · 2024Article
- Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations.ACS central science · 2024Article
- ΔChemical science · 2023Article
- Deep reaction network exploration of glucose pyrolysis.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Comprehensive exploration of graphically defined reaction spaces.Scientific data · 2023Article
- Algorithmic Explorations of Unimolecular and Bimolecular Reaction Spaces.Angewandte Chemie (International ed. in English) · 2022Article
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Authors and funding
2 authors.
Funding
Abstract
Algorithmic reaction exploration based on transition state searches has already made inroads into many niche applications, but its potential as a general-purpose tool is still largely unrealized. Computational cost and the absence of benchmark problems involving larger molecules remain obstacles to further progress. Here an ultra-low cost exploration algorithm is implemented and used to explore the reactivity of unimolecular and bimolecular reactants, comprising a total of 581 reactions involving 51 distinct reactants. The algorithm discovers all established reaction pathways, where such comparisons are possible, while also revealing a much richer reactivity landscape, including lower barrier reaction pathways and a strong dependence of reaction conformation in the apparent barriers of the reported reactions. The diversity of these benchmarks illustrate that reaction exploration algorithms are approaching general-purpose capability.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.